Table 3.
Average unsigned electron affinity, ionization potential and heat of formation errors for HF, MP2, LSDA, and B3P86 methods.a,b
| Electron Affinity | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Method | 3-21+G* | 6-31+G* | 6-31++G* | aug-cc- pVDZ |
aug-cc- pVTZ |
||||
| HF | 26.40 | 29.05 | 28.95 | 28.90 | 29.63 | ||||
| MP2 | 11.14 | 10.73 | 10.62 | 5.81 | 4.70 | ||||
| SVWN5 | 9.37 | 6.25 | 6.36 | 7.58 | 7.53 | ||||
| SPL | 9.92 | 6.79 | 6.90 | 8.14 | 8.04 | ||||
| c-SVWN5 | 12.04 | 14.80 | 14.65 | 13.60 | 13.68 | ||||
| B3P86 | 16.78 | 13.02 | 13.08 | 13.99 | 13.53 | ||||
| Ionization Potential | |||||||||
| Method | 3-21G* | 3-21+G* | 6-31G* | 6-31+G* | 6-31++G* | cc-pVDZ | cc-pVTZ | aug-cc- pVDZ |
aug-cc- pVTZ |
| HF | 26.53 | 23.00 | 25.70 | 24.74 | 24.76 | 26.33 | 25.74 | 25.19 | 25.40 |
| MP2 | 15.59 | 9.77 | 10.45 | 10.42 | 5.84 | 11.44 | 9.78 | 6.74 | 5.53 |
| SVWN5 | 10.74 | 10.29 | 7.57 | 8.52 | 8.48 | 7.68 | 8.33 | 8.59 | 8.75 |
| SPL | 10.50 | 10.37 | 7.49 | 8.62 | 8.57 | 7.46 | 8.42 | 8.70 | 8.83 |
| c-SVWN5 | 24.93 | 17.31 | 22.57 | 19.08 | 19.05 | 23.37 | 19.85 | 19.06 | 18.69 |
| B3P86 | 15.05 | 19.01 | 14.25 | 15.87 | 15.86 | 13.83 | 15.22 | 15.84 | 15.68 |
| Heat of Formation | |||||||||
| Method | 3-21G* | 3-21+G* | 6-31G* | 6-31+G* | 6-31++G* | cc-pVDZ | cc-pVTZ | aug-cc- pVDZ |
aug-cc- pVTZ |
| HF | 289.94 | 294.01 | 252.94 | 256.28 | 258.10 | 261.27 | 248.30 | 259.40 | 248.49 |
| MP2 | 58.23 | 55.95 | 83.74 | 84.53 | 83.27 | 96.10 | |||
| SVWN5 | 125.83 | 127.57 | 135.97 | 128.06 | 121.78 | 124.24 | 135.06 | 122.98 | 133.85 |
| SPL | 128.66 | 117.21 | 143.48 | 133.70 | 127.46 | 129.90 | 144.22 | 128.62 | 139.49 |
| c-SVWN5 | 13.45 | 9.44 | 19.47 | 26.46 | 27.14 | 19.48 | 29.44 | 18.95 | 18.10 |
a
none values in kcal/mol.
b
B3P86 for EA and IP only.